N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide

C34H49N5O3 — CID 5000282

About N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 5000282) has the molecular formula C34H49N5O3 and a molecular weight of 575.80 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide
• PubChem CID: 5000282
• Molecular Formula: C34H49N5O3
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.38
• IUPAC Name: N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide
• SMILES: COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C34H49N5O3/c1-22(2)26-13-11-14-27(23(3)4)32(26)36-33(41)38(17-12-18-42-10)21-31(40)35-30-20-29(34(7,8)9)37-39(30)28-16-15-24(5)19-25(28)6/h11,13-16,19-20,22-23H,12,17-18,21H2,1-10H3,(H,35,40)(H,36,41)
• InChIKey: QBKGXBMQLGBMEU-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.80
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide (CID 5000282) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide?

The InChIKey is QBKGXBMQLGBMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O3/c1-22(2)26-13-11-14-27(23(3)4)32(26)36-33(41)38(17-12-18-42-10)21-31(40)35-30-20-29(34(7,8)9)37-39(30)28-16-15-24(5)19-25(28)6/h11,13-16,19-20,22-23H,12,17-18,21H2,1-10H3,(H,35,40)(H,36,41).

What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide?

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 575.80 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 5000282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).